Table 1. Data-collection and refinement statistics.
| HEWL | DHFR | Apo PTP1B | PTP1B–TCS401 | |
|---|---|---|---|---|
| PDB code | 7l84 | 7lvc | 7rin | 7mm1 |
| Anomalous scatterers | S | Mn, P, S | S | S |
| Data collection | ||||
| No. of crystals | 1 | 1 | 2 | 1 |
| Passes per crystal | 2 | 3 | 1 | 2 |
| Rotation (°) | 1440 | 2160 | 1440 | 1440 |
| Wavelength (Å) | 1.892 | 1.892 | 1.892 | 1.892 |
| Space group | P43212 | P212121 | P3121 | P3121 |
| a, b, c (Å) | 79.3, 79.3, 37.8 | 34.3, 45.6, 99.0 | 89.5, 89.5, 106.1 | 89.3, 89.3, 105.7 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 |
| Dose per crystal† (kGy) | 160 | 230 | 80 | 150 |
| Resolution (Å) | 39.67–1.71 (1.77–1.71) | 49.52–1.71 (1.77–1.71) | 62.61–1.85 (1.92–1.85) | 62.44–1.85 (1.92–1.85) |
| Total observations | 816788 (4492) | 823003 (3254) | 2413974 (111538) | 2098115 (96817) |
| Unique observations | 22855 (767) | 27967 (720) | 81017 (7932) | 79832 (7532) |
| Multiplicity | 35.7 (5.9) | 29.4 (4.5) | 29.8 (14.1) | 26.3 (12.9) |
| Completeness (%) | 90.74 (30.45) | 85.52 (22.11) | 99.68 (97.30) | 99.00 (93.15) |
| Mean I/σ(I) | 35.63 (6.70) | 30.18 (4.42) | 15.29 (1.77) | 16.60 (2.21) |
| R merge | 0.102 (0.189) | 0.101 (0.223) | 0.143 (1.466) | 0.138 (1.748) |
| R p.i.m. | 0.015 (0.084) | 0.017 (0.114) | 0.024 (0.398) | 0.026 (0.493) |
| CC1/2 | 0.999 (0.968) | 0.998 (0.945) | 0.999 (0.610) | 0.999 (0.675) |
| Mosaicity (°) | 0.021 ± 0.0002 | 0.016 ± 0.0030 | 0.043, 0.019 | 0.023 ± 0.0044 |
| Phasing | ||||
| Figure of merit‡ | 0.47 | 0.49 | 0.25 | 0.27 |
| Refinement | ||||
| R work (%) | 14.0 | 13.9 | 13.2 | 12.9 |
| R free (%) | 16.2 | 17.2 | 15.4 | 13.9 |
| No. of non-H atoms | ||||
| Total | 1209 | 1588 | 3024 | 2793 |
| Macromolecules | 1112 | 1396 | 2840 | 2592 |
| Ligands | 0 | 80 | 24 | 18 |
| Water | 97 | 107 | 160 | 159 |
| No. of protein residues | 129 | 159 | 298 | 298 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.008 | 0.009 | 0.010 | 0.010 |
| Angles (°) | 0.91 | 1.19 | 1.02 | 1.04 |
| Wilson B factor (Å2) | 17.21 | 12.78 | 29.56 | 25.49 |
| Average B factor (Å2) | ||||
| Overall | 20.12 | 16.83 | 43.45 | 34.16 |
| Macromolecules | 19.00 | 16.07 | 42.72 | 33.39 |
| Ligands | — | 13.65 | 70.00 | 21.85 |
| Water | 32.97 | 28.21 | 52.56 | 44.47 |
| Clashscore | 0.45 | 1.74 | 2.98 | 3.05 |
| Ramachandran plot | ||||
| Favored (%) | 100.0 | 99.35 | 97.64 | 98.31 |
| Allowed (%) | 0.0 | 0.65 | 2.03 | 1.35 |
| Outliers (%) | 0.0 | 0.0 | 0.34 | 0.34 |